ID: ALA4168576

Max Phase: Preclinical

Molecular Formula: C46H68N8O7

Molecular Weight: 845.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](N)Cc2ccccc2)CCCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C46H68N8O7/c1-30(2)26-37-42(57)48-31(3)45(60)54-25-17-24-39(54)44(59)51-36(46(61)53(4)5)23-16-8-6-7-15-22-35(41(56)52-37)50-43(58)38(28-33-20-13-10-14-21-33)49-40(55)29-34(47)27-32-18-11-9-12-19-32/h9-14,18-21,30-31,34-39H,6-8,15-17,22-29,47H2,1-5H3,(H,48,57)(H,49,55)(H,50,58)(H,51,59)(H,52,56)/t31-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  HOMMWZVRTXVATL-QOOAZBNCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 845.10

Molecular Weight (Monoisotopic): 844.5211

AlogP: 2.50

#Rotatable Bonds: 12

Polar Surface Area: 212.14

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.84

CX Basic pKa: 8.94

CX LogP: 2.68

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.19

Np Likeness Score: 0.32

References

1. Chen X, Liu L, Chen Y, Yang Y, Yang CY, Guo T, Lei M, Sun H, Wang S..  (2018)  Cyclic Peptidic Mimetics of Apollo Peptides Targeting Telomeric Repeat Binding Factor 2 (TRF2) and Apollo Interaction.,  9  (5): [PMID:29795768] [10.1021/acsmedchemlett.8b00152]

2. Chen X,Dong Y,Guo T,Yang CY,Chen Y,Sun H.  (2020)  N-terminal modified cyclopeptidic mimetics of Apollo as inhibitors of TRF2.,  30  (21.0): [PMID:32871539] [10.1016/j.bmcl.2020.127401]

Source

Source(1):

• Scientific Literature